2-[[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]oxy]ethyl dihydrogen phosphate

C27H31F2N4O7P — CID 118938855

About 2-[[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]oxy]ethyl dihydrogen phosphate

2-[[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]oxy]ethyl dihydrogen phosphate (PubChem CID 118938855) has the molecular formula C27H31F2N4O7P and a molecular weight of 592.54 g/mol. Its IUPAC name is 2-[[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]oxy]ethyl dihydrogen phosphate.

Molecular Properties

• Compound Name: 2-[[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]oxy]ethyl dihydrogen phosphate
• PubChem CID: 118938855
• Molecular Formula: C27H31F2N4O7P
• Molecular Weight: 592.54 g/mol
• Exact Mass: 592.19
• IUPAC Name: 2-[[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]oxy]ethyl dihydrogen phosphate
• SMILES: Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(OCCOP(=O)(O)O)nc(N2CCOC[C@H]2C)c1
• InChI: InChI=1S/C27H31F2N4O7P/c1-17-4-5-21(31-26(34)19-6-7-30-23(12-19)27(3,28)29)15-22(17)20-13-24(33-8-9-38-16-18(33)2)32-25(14-20)39-10-11-40-41(35,36)37/h4-7,12-15,18H,8-11,16H2,1-3H3,(H,31,34)(H2,35,36,37)/t18-/m1/s1
• InChIKey: HEMZLLXLZPLKRJ-GOSISDBHSA-N
• XLogP: 4.53
• TPSA: 143.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.54
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]oxy]ethyl dihydrogen phosphate?

The IUPAC name of 2-[[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]oxy]ethyl dihydrogen phosphate (CID 118938855) is 2-[[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]oxy]ethyl dihydrogen phosphate.

What is the SMILES notation for 2-[[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]oxy]ethyl dihydrogen phosphate?

The canonical SMILES for 2-[[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]oxy]ethyl dihydrogen phosphate is Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(OCCOP(=O)(O)O)nc(N2CCOC[C@H]2C)c1.

What is the InChIKey of 2-[[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]oxy]ethyl dihydrogen phosphate?

The InChIKey is HEMZLLXLZPLKRJ-GOSISDBHSA-N. The full InChI is InChI=1S/C27H31F2N4O7P/c1-17-4-5-21(31-26(34)19-6-7-30-23(12-19)27(3,28)29)15-22(17)20-13-24(33-8-9-38-16-18(33)2)32-25(14-20)39-10-11-40-41(35,36)37/h4-7,12-15,18H,8-11,16H2,1-3H3,(H,31,34)(H2,35,36,37)/t18-/m1/s1.

What are the key properties of 2-[[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]oxy]ethyl dihydrogen phosphate?

2-[[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]oxy]ethyl dihydrogen phosphate has a molecular weight of 592.54 g/mol, XLogP of 4.53, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]oxy]ethyl dihydrogen phosphate is sourced from PubChem (CID 118938855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).